5-[2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione

C21H26N4O3 — CID 133111365

About 5-[2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione

5-[2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 133111365) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-[2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
• PubChem CID: 133111365
• Molecular Formula: C21H26N4O3
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.20
• IUPAC Name: 5-[2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
• SMILES: Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2
• InChI: InChI=1S/C21H26N4O3/c1-14-18(20(27)23-21(28)22-14)9-19(26)25-12-16-7-8-17(13-25)24(11-16)10-15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3,(H2,22,23,27,28)/t16-,17-/m0/s1
• InChIKey: XKUNPRJICDJALF-IRXDYDNUSA-N
• XLogP: 1.04
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione?

The IUPAC name of 5-[2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione (CID 133111365) is 5-[2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 5-[2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione?

The canonical SMILES for 5-[2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2.

What is the InChIKey of 5-[2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione?

The InChIKey is XKUNPRJICDJALF-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-14-18(20(27)23-21(28)22-14)9-19(26)25-12-16-7-8-17(13-25)24(11-16)10-15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3,(H2,22,23,27,28)/t16-,17-/m0/s1.

What are the key properties of 5-[2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione?

5-[2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 382.46 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 133111365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).